[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone

C8H11N3O4 — CID 15225517

IUPAC[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1c(CO)no[n+]1[O-])N1CCCC1
InChIInChI=1S/C8H11N3O4/c12-5-6-7(11(14)15-9-6)8(13)10-3-1-2-4-10/h12H,1-5H2
InChIKeyRDQCZIHXKDTFAM-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.96
Rot. Bonds2

About [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone

[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 15225517) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID15225517
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1c(CO)no[n+]1[O-])N1CCCC1
InChIInChI=1S/C8H11N3O4/c12-5-6-7(11(14)15-9-6)8(13)10-3-1-2-4-10/h12H,1-5H2
InChIKeyRDQCZIHXKDTFAM-UHFFFAOYSA-N
XLogP-0.96
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

3-(pyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368970
benzene;1,2-oxazol-3-yl(pyrrolidin-1-yl)methanone
CID 167484647
azetidin-1-yl-(4-ethyl-1,3-thiazol-5-yl)methanone
CID 127002356
pyrrolidin-1-yl-[5-[(E)-2-pyrrolidin-1-ylethenyl]-1,2-oxazol-3-yl]methanone
CID 146613852
(2-oxido-4-triethylsilyloxy-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-pyrrolidin-1-ylmethanone
CID 24828622
[5-[5-(pyrrolidine-1-carbonyl)furan-2-yl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 134697428
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
[5-amino-2-(hydroxymethyl)phenyl]-piperidin-1-ylmethanone
CID 102538189
(4-ethyl-1,3-oxazol-2-yl)-pyrrolidin-1-ylmethanone
CID 177348068
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylmethanone
CID 2169089
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone (CID 15225517) is [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1c(CO)no[n+]1[O-])N1CCCC1.
What is the InChIKey of [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RDQCZIHXKDTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-5-6-7(11(14)15-9-6)8(13)10-3-1-2-4-10/h12H,1-5H2.
What are the key properties of [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone?
[4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 213.19 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 15225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).